1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine dihydrochloride

• ChemBase ID: 50768
• Molecular Formular: C6H11Cl2N3
• Molecular Mass: 196.07764
• Monoisotopic Mass: 195.03300273
• SMILES: c12c(n[nH]c1)CCNC2.Cl.Cl
• Canonical SMILES: C1NCc2c(C1)n[nH]c2.Cl.Cl
• InChI: InChI=1S/C6H9N3.2ClH/c1-2-7-3-5-4-8-9-6(1)5;;/h4,7H,1-3H2,(H,8,9);2*1H
• InChIKey: ZPIFAYFILYYZIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine dihydrochloride; 2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine dihydrochloride
• IUPAC Traditional name: 1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine dihydrochloride; 2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine dihydrochloride
• Synonyms: 4,5,6,7-Tetrahydro-1H-pyrazolo[4,3-c]pyridine dihydrochloride; 2H,4H,5H,6H,7H-Pyrazolo[4,3-c]pyridine dihydrochloride; 1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine dihydrochloride

Database IDs

• CAS Number: 157327-44-1; 410544-19-3
• MDL Number: MFCD05864362; MFCD13368261
• PubChem SID: 162055531
• PubChem CID: 2760582

CALCULATED PROPERTIES

• Acid pKa: 14.138152
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3437858
• LogD (pH = 7.4): -1.7332449
• Log P: -0.4330332
• Molar Refractivity: 36.2909 cm^3
• Polarizability: 13.373606 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C; 260 - 264 °C
• Hydrophobicity(logP): -0.536

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%
• Empirical Formula (Hill Notation): C6H11Cl2N3

DETAILS

Sigma Aldrich - CBR00975

Analysis Note
may contain up to 0.5 eq water
Other Notes
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Legal Information
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